Crystallography Open Database

Information card for entry 7702495

Preview

Coordinates	7702495.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Tetrachlorocatecholato-O,O')-(((6-methyl-2-pyridyl)methyl)bis ((2-pyridyl)methyl)amine)-iron(III) nitrate
Formula	C25 H20 Cl4 Fe N5 O5
Calculated formula	C25 H20 Cl4 Fe N5 O5
Title of publication	The systematic influence of tripodal ligands on the catechol cleaving activity of iron(III) containing model compounds for catechol 1,2-dioxygenases †
Authors of publication	Pascaly, Matthias; Duda, Mark; Schweppe, Florian; Zurlinden, Kristin; Müller, Felizitas K.; Krebs, Bernt
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	6
Pages of publication	828
a	8.366 ± 0.002 Å
b	9.211 ± 0.002 Å
c	17.89 ± 0.004 Å
α	83.04 ± 0.03°
β	82.43 ± 0.03°
γ	89.25 ± 0.03°
Cell volume	1356.5 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1565
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243882 (current)	2019-11-28	cif/ Adding structures of 7702495, 7702496, 7702497, 7702498 via cif-deposit CGI script.	7702495.cif